1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea

C17H17Cl3N4O4S — CID 11599650

IUPAC1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N4O4S/c18-10-2-1-3-12(14(10)20)22-17(26)23-13-5-4-11(19)16(15(13)25)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)
InChIKeyMACGYSKOHXSPKV-UHFFFAOYSA-N
MW479.77 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea

1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea (PubChem CID 11599650) has the molecular formula C17H17Cl3N4O4S and a molecular weight of 479.77 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea
PubChem CID11599650
Molecular FormulaC17H17Cl3N4O4S
Molecular Weight479.77 g/mol
Exact Mass478.00
IUPAC Name1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N4O4S/c18-10-2-1-3-12(14(10)20)22-17(26)23-13-5-4-11(19)16(15(13)25)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)
InChIKeyMACGYSKOHXSPKV-UHFFFAOYSA-N
XLogP3.59
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.77
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea (CID 11599650) is 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea?
The InChIKey is MACGYSKOHXSPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O4S/c18-10-2-1-3-12(14(10)20)22-17(26)23-13-5-4-11(19)16(15(13)25)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26).
What are the key properties of 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea?
1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea has a molecular weight of 479.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 11599650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).